methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C32H29NO4 — CID 10255071

IUPACmethyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(cccc2-c2ccc(OC)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO4/c1-36-26-18-16-22(17-19-26)27-15-9-14-25-21-33(29(20-28(25)27)32(35)37-2)31(34)30(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-19,29-30H,20-21H2,1-2H3
InChIKeyDTIJMNOQSLLVPR-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.62
Rot. Bonds6

About methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 10255071) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID10255071
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Namemethyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(cccc2-c2ccc(OC)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO4/c1-36-26-18-16-22(17-19-26)27-15-9-14-25-21-33(29(20-28(25)27)32(35)37-2)31(34)30(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-19,29-30H,20-21H2,1-2H3
InChIKeyDTIJMNOQSLLVPR-UHFFFAOYSA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 10255071) is methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2c(cccc2-c2ccc(OC)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DTIJMNOQSLLVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-36-26-18-16-22(17-19-26)27-15-9-14-25-21-33(29(20-28(25)27)32(35)37-2)31(34)30(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-19,29-30H,20-21H2,1-2H3.
What are the key properties of methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 10255071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).